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	hartrees
Energy at 0K	-306.619564
Energy at 298.15K
HF Energy	-305.876012
Nuclear repulsion energy	245.063738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3058	6.76
2	A'	3262	3013	25.28
3	A'	3208	2963	14.63
4	A'	3194	2951	2.04
5	A'	3182	2939	15.33
6	A'	1955	1806	277.44
7	A'	1625	1501	3.93
8	A'	1599	1477	2.85
9	A'	1572	1452	13.16
10	A'	1539	1422	7.13
11	A'	1514	1399	108.32
12	A'	1486	1373	7.38
13	A'	1394	1287	450.31
14	A'	1218	1125	29.44
15	A'	1169	1080	69.81
16	A'	1083	1001	4.77
17	A'	1014	937	4.97
18	A'	928	858	10.48
19	A'	677	625	11.36
20	A'	450	416	0.96
21	A'	390	360	11.02
22	A'	205	189	5.77
23	A"	3276	3026	43.16
24	A"	3270	3020	4.95
25	A"	3252	3004	2.70
26	A"	1587	1465	5.54
27	A"	1574	1454	8.15
28	A"	1378	1272	0.78
29	A"	1262	1166	5.57
30	A"	1140	1053	8.77
31	A"	860	794	0.17
32	A"	642	593	9.87
33	A"	282	261	1.12
34	A"	159	146	5.21
35	A"	90	83	0.11
36	A"	74	69	0.69

Atom	x (Å)	y (Å)	z (Å)
C1	-2.297	0.012	0.000
C2	-0.896	-0.524	0.000
O3	0.000	0.468	0.000
O4	-0.596	-1.687	0.000
C5	1.376	0.074	0.000
C6	2.200	1.338	0.000
H7	-2.999	-0.813	0.000
H8	-2.452	0.635	0.877
H9	-2.452	0.635	-0.877
H10	1.568	-0.537	0.878
H11	1.568	-0.537	-0.878
H12	3.260	1.090	0.000
H13	1.986	1.936	-0.882
H14	1.986	1.936	0.882

	C1	C2	O3	O4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5005	2.3418	2.4040	3.6730	4.6886	1.0832	1.0870	1.0870	4.0015	4.0015	5.6602	4.7775	4.7775
C2	1.5005		1.3368	1.2004	2.3486	3.6128	2.1228	2.1296	2.1296	2.6156	2.6156	4.4578	3.8906	3.8906
O3	2.3418	1.3368		2.2358	1.4309	2.3660	3.2609	2.6093	2.6093	2.0592	2.0592	3.3185	2.6225	2.6225
O4	2.4040	1.2004	2.2358		2.6432	4.1191	2.5567	3.0990	3.0990	2.6030	2.6030	4.7512	4.5355	4.5355
C5	3.6730	2.3486	1.4309	2.6432		1.5092	4.4633	3.9664	3.9664	1.0865	1.0865	2.1405	2.1491	2.1491
C6	4.6886	3.6128	2.3660	4.1191	1.5092		5.6264	4.7861	4.7861	2.1644	2.1644	1.0881	1.0870	1.0870
H7	1.0832	2.1228	3.2609	2.5567	4.4633	5.6264		1.7792	1.7792	4.6588	4.6588	6.5413	5.7607	5.7607
H8	1.0870	2.1296	2.6093	3.0990	3.9664	4.7861	1.7792		1.7548	4.1874	4.5403	5.7964	4.9481	4.6248
H9	1.0870	2.1296	2.6093	3.0990	3.9664	4.7861	1.7792	1.7548		4.5403	4.1874	5.7964	4.6248	4.9481
H10	4.0015	2.6156	2.0592	2.6030	1.0865	2.1644	4.6588	4.1874	4.5403		1.7551	2.5054	3.0638	2.5083
H11	4.0015	2.6156	2.0592	2.6030	1.0865	2.1644	4.6588	4.5403	4.1874	1.7551		2.5054	2.5083	3.0638
H12	5.6602	4.4578	3.3185	4.7512	2.1405	1.0881	6.5413	5.7964	5.7964	2.5054	2.5054		1.7654	1.7654
H13	4.7775	3.8906	2.6225	4.5355	2.1491	1.0870	5.7607	4.9481	4.6248	3.0638	2.5083	1.7654		1.7637
H14	4.7775	3.8906	2.6225	4.5355	2.1491	1.0870	5.7607	4.6248	4.9481	2.5083	3.0638	1.7654	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	111.116	C1	C2	O4	125.401
C2	C1	H7	109.435	C2	C1	H8	109.744
C2	C1	H9	109.744	C2	O3	C5	116.069
O3	C2	O4	123.483	O3	C5	C6	107.136
O3	C5	H10	108.996	O3	C5	H11	108.996
C5	C6	H12	109.938	C5	C6	H13	110.688
C5	C6	H14	110.688	C6	C5	H10	111.959
C6	C5	H11	111.959	H7	C1	H8	110.130
H7	C1	H9	110.130	H8	C1	H9	107.636
H10	C5	H11	107.735	H12	C6	H13	108.510
H12	C6	H14	108.510	H13	C6	H14	108.441

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H8O2 (Ethyl acetate)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₈O₂ (Ethyl acetate)